FLPID: 0BP07023
FLP
LA-LB distance (d/Å):4.394
hydride affinity (ΔG°H−/eV) :
proton affinity (ΔG°H+/eV) :
HOMO-LUMO Gap (ΔEg/eV):8.2
hardness of LA (η/eV):0.150
softness of LA (S/eV):3.333
CM5 charge of LA (e):-0.242
CM5 charge of LB (e):0.185
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):4.275
Electronic energy of H2 binding, ΔE = 47.0 kcal/mol
Ethalpy of H2 binding, ΔH° = 50.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 53.4 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):4.395
Electronic energy of H2 binding, ΔE = 11.0 kcal/mol
Ethalpy of H2 binding, ΔH° = 10.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 18.2 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 4.401
Electronic energy of H2 binding, ΔE = -10.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -8.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.4 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):4.438
Electronic energy of H2 binding, ΔE = -31.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -28.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -16.0 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):4.404
Electronic energy of H2 binding, ΔE = -14.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -13.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -2.9 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):4.390
Electronic energy of H2 binding, ΔE = -6.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -5.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.6 kcal/mol
xyz coordinates: Download